data_8EZ # _chem_comp.id 8EZ _chem_comp.name "(1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-02 _chem_comp.pdbx_modified_date 2017-05-26 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 142.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8EZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5MZY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 8EZ C01 C1 C 0 1 N N N 3.084 37.968 27.140 0.371 1.623 0.935 C01 8EZ 1 8EZ C02 C2 C 0 1 N N S 2.581 36.736 27.869 0.462 1.016 -0.466 C02 8EZ 2 8EZ C03 C3 C 0 1 N N N 3.758 36.053 28.548 1.930 0.764 -0.818 C03 8EZ 3 8EZ C04 C4 C 0 1 N N N 3.324 34.882 29.381 2.539 -0.204 0.198 C04 8EZ 4 8EZ C05 C5 C 0 1 N N N 2.229 35.229 30.354 1.773 -1.527 0.165 C05 8EZ 5 8EZ C06 C6 C 0 1 N N N 1.057 35.880 29.645 0.305 -1.276 0.517 C06 8EZ 6 8EZ C07 C7 C 0 1 N N R 1.485 37.108 28.858 -0.305 -0.308 -0.499 C07 8EZ 7 8EZ C08 C8 C 0 1 N N N 1.840 38.339 29.675 -1.750 -0.060 -0.152 C08 8EZ 8 8EZ O09 O1 O 0 1 N N N 0.924 39.121 29.993 -2.128 1.060 0.096 O09 8EZ 9 8EZ O10 O2 O 0 1 N N N 3.011 38.612 30.059 -2.617 -1.084 -0.119 O10 8EZ 10 8EZ H013 H1 H 0 0 N N N 2.241 38.471 26.644 0.917 2.566 0.958 H013 8EZ 11 8EZ H011 H2 H 0 0 N N N 3.549 38.656 27.861 -0.675 1.803 1.186 H011 8EZ 12 8EZ H012 H3 H 0 0 N N N 3.827 37.670 26.386 0.805 0.934 1.659 H012 8EZ 13 8EZ H021 H4 H 0 0 N N N 2.158 36.042 27.128 0.028 1.705 -1.190 H021 8EZ 14 8EZ H031 H5 H 0 0 N N N 4.457 35.700 27.776 1.995 0.331 -1.817 H031 8EZ 15 8EZ H032 H6 H 0 0 N N N 4.266 36.782 29.197 2.476 1.707 -0.795 H032 8EZ 16 8EZ H042 H7 H 0 0 N N N 2.960 34.090 28.710 3.585 -0.383 -0.053 H042 8EZ 17 8EZ H041 H8 H 0 0 N N N 4.192 34.513 29.947 2.474 0.229 1.196 H041 8EZ 18 8EZ H052 H9 H 0 0 N N N 1.884 34.310 30.850 1.838 -1.960 -0.833 H052 8EZ 19 8EZ H051 H10 H 0 0 N N N 2.625 35.925 31.108 2.207 -2.217 0.889 H051 8EZ 20 8EZ H061 H11 H 0 0 N N N 0.310 36.180 30.394 -0.241 -2.219 0.494 H061 8EZ 21 8EZ H062 H12 H 0 0 N N N 0.610 35.151 28.953 0.240 -0.843 1.515 H062 8EZ 22 8EZ H071 H13 H 0 0 N N N 0.615 37.393 28.248 -0.239 -0.741 -1.497 H071 8EZ 23 8EZ H1 H14 H 0 1 N N N 3.001 39.420 30.559 -3.534 -0.876 0.109 H1 8EZ 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 8EZ C01 C02 SING N N 1 8EZ C02 C03 SING N N 2 8EZ C02 C07 SING N N 3 8EZ C03 C04 SING N N 4 8EZ C07 C06 SING N N 5 8EZ C07 C08 SING N N 6 8EZ C04 C05 SING N N 7 8EZ C06 C05 SING N N 8 8EZ C08 O09 DOUB N N 9 8EZ C08 O10 SING N N 10 8EZ C01 H013 SING N N 11 8EZ C01 H011 SING N N 12 8EZ C01 H012 SING N N 13 8EZ C02 H021 SING N N 14 8EZ C03 H031 SING N N 15 8EZ C03 H032 SING N N 16 8EZ C04 H042 SING N N 17 8EZ C04 H041 SING N N 18 8EZ C05 H052 SING N N 19 8EZ C05 H051 SING N N 20 8EZ C06 H061 SING N N 21 8EZ C06 H062 SING N N 22 8EZ C07 H071 SING N N 23 8EZ O10 H1 SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 8EZ InChI InChI 1.03 "InChI=1S/C8H14O2/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7+/m0/s1" 8EZ InChIKey InChI 1.03 VSKXJRZPVDLHFY-NKWVEPMBSA-N 8EZ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCCC[C@H]1C(O)=O" 8EZ SMILES CACTVS 3.385 "C[CH]1CCCC[CH]1C(O)=O" 8EZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCCC[C@H]1C(=O)O" 8EZ SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCCC1C(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8EZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8EZ "Create component" 2017-02-02 EBI 8EZ "Initial release" 2017-05-31 RCSB #